LAMMPS (7 Jan 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
units           metal
atom_style      full
processors      * * 1
boundary        p p f
read_data       ./3Lgold_1Lgr_atop_sliding.data
Reading data file ...
  triclinic box = (0 0 -30) to (17.21664 14.910048 30) with tilt (8.60832 0 0)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  206 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

# global group definition
group          gold type 1
108 atoms in group gold
group          gra  type 2
98 atoms in group gra

# Define mass
mass            * 12.0107  # mass of carbon atom , uint: a.u.=1.66X10^(-27)kg
mass            1 196.96657  # mass of gold atom , uint: a.u.=1.66X10^(-27)kg

# Define potentials
pair_style 	hybrid/overlay eam rebo saip/metal 16.0
pair_coeff      1 1 eam  ./Au_u3.eam
Reading eam potential file ./Au_u3.eam with DATE: 2007-06-11
pair_coeff      * * rebo ./CH.rebo NULL C
Reading rebo potential file ./CH.rebo with DATE: 2018-7-3
pair_coeff      * * saip/metal ./CHAu.ILP Au C
Reading saip/metal potential file ./CHAu.ILP with DATE: 2021-12-02

# compute energy
compute         0 all pair rebo
compute         1 all pair eam
compute         2 all pair saip/metal
variable        REBO equal c_0
variable        EAM  equal c_1
variable        ILP  equal c_2

thermo_style    custom step etotal pe ke v_REBO v_ILP temp

thermo          100
thermo_modify   lost error

# Creat initial velocity
velocity        all set 0.0 0.0 0.0
velocity 	gra create 300.0 4928459 mom yes rot yes dist gaussian
velocity 	gold create 300.0 4928459 mom yes rot yes dist gaussian

# Integration
fix             intsub gold nve
fix             intrib gra nve

timestep        1e-3
run		1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
@Article{Ouyang2018
 author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
 title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
 journal = {Nano Letters},
 volume =  18,
 pages =   {6009}
 year =    2018,
}

- saip/metal potential doi.org/10.1021/acs.jctc.1c00622
@Article{Ouyang2021
 author = {W. Ouyang, O. Hod, and R. Guerra},
 title = {Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems},
 journal = {J. Chem. Theory Comput.},
 volume =  17,
 pages =   {7215-7223}
 year =    2021,
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18
  ghost atom cutoff = 18
  binsize = 9, bins = 3 2 7
  4 neighbor lists, perpetual/occasional/extra = 4 0 0
  (1) pair eam, perpetual, skip from (4)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair rebo, perpetual, skip from (3)
      attributes: full, newton on, ghost
      pair build: skip/ghost
      stencil: none
      bin: none
  (3) pair saip/metal, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (4) neighbor class addition, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.3 Mbytes
Step TotEng PotEng KinEng v_REBO v_ILP Temp 
       0   -1121.4621   -1129.3728    7.9107209   -724.70925   -6.0302289    298.53659 
     100   -1121.4483   -1124.9731    3.5248501   -723.03272   -5.9765533    133.02159 
     200   -1121.4403   -1125.2912    3.8509646   -722.66784   -6.0468507    145.32858 
     300   -1121.4424   -1126.4665    5.0240531   -722.72787   -6.0350568    189.59886 
     400   -1121.4419   -1125.1443    3.7023978   -722.59976   -5.8294548    139.72193 
     500   -1121.4413   -1125.2711    3.8297939    -722.5342   -6.0189944    144.52963 
     600   -1121.4449   -1125.8808    4.4359049   -722.77707   -5.8685221    167.40319 
     700   -1121.4489   -1126.1966     4.747709   -723.13681   -5.8666379    179.17012 
     800   -1121.4443   -1125.8469     4.402607   -722.94487   -6.0094567    166.14658 
     900   -1121.4424   -1125.8437    4.4013317   -722.94918   -5.8699702    166.09846 
    1000   -1121.4467   -1125.7453    4.2986881   -722.66682   -6.0651168    162.22487 
Loop time of 2.44776 on 4 procs for 1000 steps with 206 atoms

Performance: 35.298 ns/day, 0.680 hours/ns, 408.537 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6906     | 2.0172     | 2.3939     |  19.2 | 82.41
Bond    | 5.4278e-05 | 6.3818e-05 | 7.3153e-05 |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049363   | 0.42514    | 0.75161    |  41.7 | 17.37
Output  | 0.00018596 | 0.00020656 | 0.00024754 |   0.0 |  0.01
Modify  | 0.00063656 | 0.00074701 | 0.00089514 |   0.0 |  0.03
Other   |            | 0.004362   |            |       |  0.18

Nlocal:           51.5 ave          61 max          44 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost:        1670.75 ave        1699 max        1641 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:        39637 ave       47080 max       33737 min
Histogram: 1 1 0 0 0 0 1 0 0 1

Total # of neighbors = 158548
Ave neighs/atom = 769.65049
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
